2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate

C33H28N8O4S — CID 138667598

About 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate

2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138667598) has the molecular formula C33H28N8O4S and a molecular weight of 632.71 g/mol. Its IUPAC name is 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138667598
• Molecular Formula: C33H28N8O4S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.20
• IUPAC Name: 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc2nc(/C=C(\C#N)c3nc4ccccc4s3)oc2c1
• InChI: InChI=1S/C33H28N8O4S/c1-41(14-15-43-33(42)37-19-21-6-8-22(9-7-21)20-44-32-36-13-12-29(35)40-32)24-10-11-25-27(17-24)45-30(38-25)16-23(18-34)31-39-26-4-2-3-5-28(26)46-31/h2-13,16-17H,14-15,19-20H2,1H3,(H,37,42)(H2,35,36,40)/b23-16+
• InChIKey: WANUDGMEKWMBRD-XQNSMLJCSA-N
• XLogP: 5.82
• TPSA: 165.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

The IUPAC name of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (CID 138667598) is 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc2nc(/C=C(\C#N)c3nc4ccccc4s3)oc2c1.

What is the InChIKey of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is WANUDGMEKWMBRD-XQNSMLJCSA-N. The full InChI is InChI=1S/C33H28N8O4S/c1-41(14-15-43-33(42)37-19-21-6-8-22(9-7-21)20-44-32-36-13-12-29(35)40-32)24-10-11-25-27(17-24)45-30(38-25)16-23(18-34)31-39-26-4-2-3-5-28(26)46-31/h2-13,16-17H,14-15,19-20H2,1H3,(H,37,42)(H2,35,36,40)/b23-16+.

What are the key properties of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 632.71 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138667598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).